Information card for entry 4067887

Structure parameters

• Formula: C54 H48 F12 N16 Ni P2
• Calculated formula: C54 H48 F12 N16 Ni P2
• SMILES: [Ni]12(=C3N(Cc4cn(Cc5ccccc5)nn4)c4ccccc4N3Cc3cn(Cc4ccccc4)nn3)=C3N(c4ccccc4N3Cc3cn(Cc4ccccc4)n[n]23)Cc2cn(Cc3ccccc3)n[n]12.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Carbene Transfer Reactivities of Nickel(II)‒N-Heterocyclic Carbene Complexes and Their Applications in the Synthesis of Metal‒NHC Complexes
• Authors of publication: Liu, Bo; Liu, Xiaolong; Chen, Chao; Chen, Congyan; Chen, Wanzhi
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 1
• Pages of publication: 282
• a: 14.5148 ± 0.0003 Å
• b: 16.2759 ± 0.0003 Å
• c: 24.885 ± 0.0005 Å
• α: 90°
• β: 95.664 ± 0.002°
• γ: 90°
• Cell volume: 5850.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1597
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No